Information card for entry 4071501

Structure parameters

• Formula: C32 H27 B F10 Ir N
• Calculated formula: C32 H27 B F10 Ir N
• SMILES: [Ir]1234567([c]8([cH]1[cH]2[cH]3[cH]48)CCC[B]([N]1CC=CC=1)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)[CH]1CC[CH]5=[CH]6CC[CH]7=1
• Title of publication: Chemical Behavior of a Pair of (COD)CpRh and −Ir Complexes with Pendant Peripheral −B(C6F5)2Groups†
• Authors of publication: Herrmann, Christoph; Kehr, Gerald; Fröhlich, Roland; Erker, Gerhard
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 10
• Pages of publication: 2328
• a: 10.2691 ± 0.0001 Å
• b: 19.219 ± 0.0002 Å
• c: 14.5208 ± 0.0002 Å
• α: 90°
• β: 96.108 ± 0.001°
• γ: 90°
• Cell volume: 2849.58 ± 0.06 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0564
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0658
• Weighted residual factors for all reflections included in the refinement: 0.0719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No